Empirical molecular hydrogen wave function modeled from theoretically derived x-ray diffraction data

Abstract

X-ray empirical wave-function models (XEWMs) for molecular hydrogen have been obtained by use of a density matrix formalism fitting to x-ray diffraction data. Data are derived from the Kolos-Roothaan wave function and an imposed crystal lattice. Molecular properties calculated from our XEWMs are in excellent agreement with theoretical results. An XEWM with a crystallographic residual of RwF=0.0007 yields a calculated binding energy of 0.1332 a.u., extremely close to the Hartree-Fock limit of 0.1336 a.u. This study demonstrates the accuracy with which XEWMs are able to predict molecular properties from x-ray diffraction data. © 1987 The American Physical Society.